N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide

C16H17N3O4S — CID 60511620

IUPACN-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CNC(=O)c3ccoc3)nc2C1
InChIInChI=1S/C16H17N3O4S/c1-16(2)5-10-13(11(20)6-16)24-15(18-10)19-12(21)7-17-14(22)9-3-4-23-8-9/h3-4,8H,5-7H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyDTANMWZEZRBWGR-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.26
Rot. Bonds4

About N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide

N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide (PubChem CID 60511620) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
PubChem CID60511620
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CNC(=O)c3ccoc3)nc2C1
InChIInChI=1S/C16H17N3O4S/c1-16(2)5-10-13(11(20)6-16)24-15(18-10)19-12(21)7-17-14(22)9-3-4-23-8-9/h3-4,8H,5-7H2,1-2H3,(H,17,22)(H,18,19,21)
InChIKeyDTANMWZEZRBWGR-UHFFFAOYSA-N
XLogP2.26
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide?
The IUPAC name of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide (CID 60511620) is N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide.
What is the SMILES notation for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide?
The canonical SMILES for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)CNC(=O)c3ccoc3)nc2C1.
What is the InChIKey of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide?
The InChIKey is DTANMWZEZRBWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-16(2)5-10-13(11(20)6-16)24-15(18-10)19-12(21)7-17-14(22)9-3-4-23-8-9/h3-4,8H,5-7H2,1-2H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide?
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide is sourced from PubChem (CID 60511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).